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[ CAS No. 87885-43-6 ] {[proInfo.proName]}

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Chemical Structure| 87885-43-6
Chemical Structure| 87885-43-6
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Product Details of [ 87885-43-6 ]

CAS No. :87885-43-6 MDL No. :MFCD10697796
Formula : C4H2ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WFJAKBGXNXBMLL-UHFFFAOYSA-N
M.W : 159.53 Pubchem ID :15914235
Synonyms :

Calculated chemistry of [ 87885-43-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.86
TPSA : 71.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : 0.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.69 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 2.77 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.64
Solubility : 3.67 mg/ml ; 0.023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 87885-43-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 87885-43-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 87885-43-6 ]
  • Downstream synthetic route of [ 87885-43-6 ]

[ 87885-43-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 86536-74-5 ]
  • [ 87885-43-6 ]
YieldReaction ConditionsOperation in experiment
0.5 g
Stage #1: With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -5 - 0℃; for 1.66667 h; Inert atmosphere
Stage #2: With dimethylsulfide In dichloromethane at 0℃; Inert atmosphere
Stage #3: With ozone In dichloromethane at -78℃; Inert atmosphere
To m-chloroperbenzoic acid (8.0g, 0.46 mmol 85percent) in dichloromethane(100 mL)(cooled to -5°C) was added a solution of S,S-dimethyl-N-(2-pyrazinyl)sulfilimine (5.36 g, 0.028 mmol) in 30ml dichloromethane dorpwise at such a rate for 1 hour with the temperature not exceed 0°C, the reaction mixture was stirred for another 40min at 0°C, The solution of dimethyl sulfide in dichloromethane was added at 0°C. Filltered quickly to afford a orange clean solution .The solution was cooled to -78°C, then 03 was bubbled into the mixture until the orange solution was turned to be colorless. The resulting suspension was quenched with sodium dicarbonate solution and then extracted with dichloromethane for three times. The combined organic phase was concentrated to afford the crude product, which was further purified by flash chromatography to afford 2-Chloro-3-nitro-pyrazine. (0.5 g, yield: 7percent).1HNMR (DMS0-
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 4, p. 947 - 950
[2] Patent: US2006/47126, 2006, A1, . Location in patent: Page/Page column 25
[3] Patent: WO2011/5759, 2011, A2, . Location in patent: Page/Page column 69
[4] Patent: WO2013/78254, 2013, A1, . Location in patent: Paragraph 00349
  • 2
  • [ 6863-73-6 ]
  • [ 144-55-8 ]
  • [ 86536-74-5 ]
  • [ 87885-43-6 ]
YieldReaction ConditionsOperation in experiment
79% With dimethyl sulfoxide; trifluoromethanesulfonic acid anhydride In dichloromethane EXAMPLE 1
3-Chloro-2-nitropyrazine STR11 Step A: S,S-Dimethyl-N-(3-chloropyrazin-2-yl)sulfilimine (2)
To a mechanically stirred solution of 3.9 g (0.05 mol) dimethyl sulfoxide in 30 ml dry methylene chloride at -78° under nitrogen is added 13.1 g (0.046 mol) trifluoromethanesulfonic anhydride dropwise to afford a white precipitate.
To this is added a solution of 5.0 g (0.039 mol) 2-amino-3-chloropyrazine (1) in 30 ml methylene chloride/15 ml dimethyl sulfoxide and the resulting solution is stirred at -78° for 2 hours and at -55° for 1 hour.
The reaction mixture is then quenched with 50 ml of 5percent aqueous sodium bicarbonate solution and stirred at -5° for 5 minutes.
The reaction mixture is diluted with 200 ml methylene chloride and the phases are separated.
The aqueous phase is extracted with 250 ml methylene chloride and the combined organic phases are washed with 3*75 ml portions of water and dried over anhydrous sodium sulfate.
The solvent is removed from the rotary evaporator to give 5.8 g (79percent) of 2 as yellow crystals, m.p. 106°-108°.
Reference: [1] Patent: US4709035, 1987, A,
  • 3
  • [ 105410-36-4 ]
  • [ 87885-43-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 12, p. 1634 - 1639
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